1-(3,4-dimethoxyphenyl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone

C21H21N3O3S2 — CID 110829963

About 1-(3,4-dimethoxyphenyl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone

1-(3,4-dimethoxyphenyl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone (PubChem CID 110829963) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone.

Molecular Properties

• Compound Name: 1-(3,4-dimethoxyphenyl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone
• PubChem CID: 110829963
• Molecular Formula: C21H21N3O3S2
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.10
• IUPAC Name: 1-(3,4-dimethoxyphenyl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone
• SMILES: COc1ccc(C(=O)CNc2nnc(SC/C=C/c3ccccc3)s2)cc1OC
• InChI: InChI=1S/C21H21N3O3S2/c1-26-18-11-10-16(13-19(18)27-2)17(25)14-22-20-23-24-21(29-20)28-12-6-9-15-7-4-3-5-8-15/h3-11,13H,12,14H2,1-2H3,(H,22,23)/b9-6+
• InChIKey: GNGSRMABDOTTTD-RMKNXTFCSA-N
• XLogP: 4.66
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone?

The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone (CID 110829963) is 1-(3,4-dimethoxyphenyl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone.

What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone?

The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone is COc1ccc(C(=O)CNc2nnc(SC/C=C/c3ccccc3)s2)cc1OC.

What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone?

The InChIKey is GNGSRMABDOTTTD-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-26-18-11-10-16(13-19(18)27-2)17(25)14-22-20-23-24-21(29-20)28-12-6-9-15-7-4-3-5-8-15/h3-11,13H,12,14H2,1-2H3,(H,22,23)/b9-6+.

What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone?

1-(3,4-dimethoxyphenyl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone has a molecular weight of 427.55 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethoxyphenyl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone is sourced from PubChem (CID 110829963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).